Gaussian 09 GINC-KIMIK2072 CBGUSER 000145880 EM64L-G09RevD.01 2-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 230.01709999999986 0 1 AuxInfo=1/0/N:10,13,11,12,8,9,4,6,5,7,1,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,13.1/rA:25BrO1NCC3CC3C3C3CC3C3C3HHHHHHHHHHHH/rB:;;s3;s4;s1;s2s3s6;s5;s5;s6;s8;s9;s11s12;s4;s4;s3;s6;s8;s9;s10;s10;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15300.inp" -scrdir="/scratch/" chk=000145880.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000145880 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 79 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 3 3 3 4 4 4 5 5 6 6 6 8 8 9 9 10 10 10 11 11 12 12 13 6 7 4 7 16 5 14 15 8 9 7 10 17 11 18 12 19 20 21 22 13 23 13 24 25 1.975 1.2195 1.4862 1.3893 1.0185 1.5105 1.1133 1.1204 1.4007 1.4033 1.529 1.5101 1.118 1.3987 1.088 1.3962 1.0938 1.103 1.1 1.0989 1.3979 1.0887 1.3997 1.089 1.0883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 4 4 7 3 3 3 5 5 14 4 4 8 1 1 1 7 7 10 2 2 3 5 5 11 5 5 12 6 6 6 20 20 21 8 8 13 9 9 13 11 11 12 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 7 16 16 5 14 15 14 15 15 8 9 9 7 10 17 10 17 17 3 6 6 11 18 18 12 19 19 20 21 22 21 22 22 13 23 23 13 24 24 12 25 25 119.1466 115.0145 122.7347 111.2456 108.085 109.144 111.8284 110.0245 106.354 120.6213 119.4249 119.9537 107.6642 111.2195 105.9848 111.4967 108.9434 111.3079 122.9926 121.4869 115.4341 119.8644 120.3832 119.7521 119.9472 119.5618 120.491 110.6841 111.7747 112.8951 107.0289 107.1652 106.9834 120.1817 119.8261 119.9922 120.1168 119.8889 119.9941 119.936 120.0605 120.0035 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 7 7 7 16 16 16 4 4 16 16 3 3 14 14 15 15 4 4 9 9 4 4 8 8 1 1 10 10 17 17 1 1 1 7 7 7 17 17 17 5 5 18 18 5 5 19 19 8 8 23 23 9 9 24 24 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 4 4 4 4 4 4 7 7 7 7 5 5 5 5 5 5 8 8 8 8 9 9 9 9 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 5 14 15 5 14 15 2 6 2 6 8 9 8 9 8 9 11 18 11 18 12 19 12 19 2 3 2 3 2 3 20 21 22 20 21 22 20 21 22 13 23 13 23 13 24 13 24 12 25 12 25 11 25 11 25 -90.5456 146.3177 31.0463 70.093 -53.0437 -168.3152 -5.7719 177.5659 -164.8466 18.4912 -103.9061 76.0296 17.059 -163.0052 135.0165 -45.0477 -179.8501 -0.0768 0.2144 179.9878 179.9192 -0.1267 -0.1446 179.8095 -148.3889 28.3282 89.3573 -93.9255 -33.8785 142.8387 179.9617 60.7592 -59.9135 -59.8556 -179.0581 60.2691 62.023 -57.1795 -177.8523 -0.1491 179.796 -179.9239 0.0212 0.0087 -179.8322 -179.9449 0.2142 0.0134 179.9129 -179.9316 -0.0322 0.0569 -179.8426 179.8977 -0.0018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 132 150 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5151 NPrTT= 25719 LenC2= 4887 LenP2D= 16708. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 155 RedAO= T EigKep= 9.77D-04 NBF= 155 NBsUse= 155 1.00D-06 EigRej= -1.00D+00 NBFU= 155 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00034 0.00174 0.00594 0.00629 0.01007 0.01509 0.01943 0.02073 0.02095 0.02102 0.02107 0.02111 0.02112 0.02120 0.02128 0.03595 0.04190 0.04944 0.05701 0.06004 0.06064 0.06435 0.10100 0.10577 0.12995 0.13129 0.15316 0.15987 0.15999 0.16001 0.16002 0.16014 0.16033 0.16108 0.16187 0.18934 0.21916 0.21997 0.22075 0.22260 0.23178 0.23520 0.25022 0.26228 0.28066 0.30795 0.31496 0.31650 0.32117 0.32292 0.33338 0.33702 0.33844 0.34018 0.34389 0.34935 0.34981 0.35018 0.35050 0.38325 0.41683 0.41716 0.44578 0.45376 0.45586 0.45826 0.46048 0.50264 0.86755 RFO step: Lambda=-4.03882463D-09. 1 2 3 0.00301773 0.00000366 0.00000000 0.00000249 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 3.90989 2.40732 2.79047 2.58650 1.93533 2.88327 2.08992 2.08908 2.67547 2.68173 2.91004 2.90153 2.08179 2.67351 2.07399 2.66657 2.07255 2.08878 2.08238 2.08477 2.67022 2.07066 2.67569 2.07079 2.07058 2.13349 2.08032 2.06900 1.96989 1.90202 1.84631 1.92258 1.93348 1.88637 2.10880 2.09618 2.07816 1.99406 1.89858 1.78753 1.95260 1.88121 1.94369 2.16703 2.02966 2.08622 2.10441 2.08816 2.09061 2.10251 2.08329 2.09735 1.88881 1.93406 1.94293 1.90147 1.89788 1.89798 2.09490 2.09288 2.09541 2.09725 2.09268 2.09325 2.08914 2.09694 2.09710 -1.95974 2.18164 0.15715 1.15205 -0.98975 -3.01424 -0.00617 3.10944 -3.11815 -0.00254 -2.08328 1.06908 0.04701 -3.08382 2.13322 -0.99761 -3.13169 0.00810 -0.00076 3.13904 3.13270 0.00051 0.00168 -3.13051 -2.97036 0.19522 1.14598 -1.97162 -0.99654 2.16904 3.10615 1.02232 -1.09234 -0.95769 -3.04152 1.12701 1.14889 -0.93494 -3.04960 -0.00091 3.14137 -3.14070 0.00158 -0.00095 -3.13673 3.13116 -0.00462 0.00165 3.14153 -3.14063 -0.00075 -0.00073 -3.14061 3.13506 -0.00483 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00022 0.00002 0.00007 -0.00001 0.00000 0.00000 -0.00003 -0.00002 0.00001 0.00001 -0.00001 -0.00007 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00007 0.00004 0.00002 0.00005 -0.00020 0.00003 0.00009 -0.00010 0.00014 0.00006 -0.00008 0.00001 0.00001 -0.00005 -0.00016 0.00013 0.00001 0.00003 -0.00004 -0.00001 0.00006 -0.00001 0.00001 -0.00001 -0.00002 -0.00002 0.00004 0.00000 0.00001 0.00005 -0.00001 -0.00005 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00319 0.00319 0.00311 0.00261 0.00261 0.00253 -0.00010 0.00015 0.00047 0.00072 0.00246 0.00228 0.00230 0.00212 0.00246 0.00228 -0.00024 -0.00027 -0.00006 -0.00009 0.00024 0.00023 0.00006 0.00006 -0.00072 -0.00095 -0.00077 -0.00100 -0.00090 -0.00113 -0.00003 -0.00002 -0.00006 0.00004 0.00005 0.00001 0.00017 0.00018 0.00014 0.00002 0.00000 0.00005 0.00002 -0.00002 0.00001 -0.00001 0.00002 0.00002 -0.00003 0.00005 0.00000 -0.00002 0.00003 -0.00005 0.00000 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 -0.00003 0.00000 0.00002 -0.00001 0.00000 -0.00002 0.00002 0.00006 -0.00005 -0.00001 -0.00002 0.00003 0.00001 0.00001 -0.00002 -0.00002 0.00002 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00003 0.00001 -0.00001 0.00003 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00003 -0.00006 0.00016 0.00015 0.00013 0.00009 0.00012 -0.00009 -0.00007 0.00014 0.00006 0.00016 0.00008 0.00016 0.00009 -0.00008 -0.00005 0.00000 0.00002 0.00003 0.00011 -0.00004 0.00004 0.00016 0.00013 0.00012 0.00010 0.00014 0.00012 -0.00010 -0.00007 -0.00008 -0.00009 -0.00006 -0.00007 -0.00012 -0.00008 -0.00010 0.00003 0.00000 0.00001 -0.00002 0.00005 0.00004 -0.00003 -0.00004 -0.00003 -0.00003 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00024 0.00002 0.00007 -0.00002 0.00000 0.00001 -0.00003 -0.00003 0.00000 0.00001 -0.00005 -0.00008 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00005 0.00005 -0.00001 0.00005 -0.00018 0.00002 0.00008 -0.00012 0.00016 0.00012 -0.00013 0.00001 -0.00001 -0.00002 -0.00015 0.00014 -0.00001 0.00001 -0.00002 -0.00004 0.00007 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00008 -0.00005 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00316 0.00316 0.00305 0.00277 0.00277 0.00266 -0.00001 0.00027 0.00038 0.00065 0.00260 0.00234 0.00246 0.00220 0.00263 0.00237 -0.00032 -0.00032 -0.00006 -0.00007 0.00027 0.00035 0.00002 0.00009 -0.00056 -0.00082 -0.00065 -0.00090 -0.00075 -0.00101 -0.00013 -0.00009 -0.00014 -0.00005 -0.00001 -0.00006 0.00005 0.00010 0.00004 0.00006 0.00000 0.00007 0.00000 0.00003 0.00005 -0.00005 -0.00002 -0.00001 -0.00006 0.00005 0.00001 -0.00003 0.00001 -0.00006 -0.00001 3.91013 2.40734 2.79055 2.58649 1.93532 2.88328 2.08989 2.08904 2.67547 2.68175 2.91000 2.90146 2.08180 2.67353 2.07399 2.66657 2.07256 2.08879 2.08239 2.08477 2.67022 2.07067 2.67570 2.07079 2.07058 2.13345 2.08037 2.06899 1.96994 1.90184 1.84633 1.92266 1.93336 1.88653 2.10892 2.09605 2.07817 1.99405 1.89856 1.78738 1.95274 1.88121 1.94371 2.16701 2.02962 2.08629 2.10441 2.08817 2.09060 2.10250 2.08328 2.09736 1.88882 1.93407 1.94300 1.90143 1.89783 1.89797 2.09490 2.09288 2.09541 2.09724 2.09268 2.09325 2.08915 2.09694 2.09710 -1.95658 2.18479 0.16020 1.15482 -0.98699 -3.01158 -0.00617 3.10970 -3.11777 -0.00189 -2.08068 1.07142 0.04946 -3.08162 2.13584 -0.99524 -3.13201 0.00778 -0.00082 3.13897 3.13297 0.00086 0.00170 -3.13041 -2.97092 0.19441 1.14533 -1.97253 -0.99729 2.16803 3.10602 1.02223 -1.09248 -0.95775 -3.04153 1.12695 1.14893 -0.93485 -3.04956 -0.00085 3.14137 -3.14064 0.00158 -0.00092 -3.13668 3.13112 -0.00465 0.00164 3.14148 -3.14058 -0.00074 -0.00076 -3.14060 3.13500 -0.00484 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000004 0.010692 0.003018 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -2.192641e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 3 3 3 4 4 4 5 5 6 6 6 8 8 9 9 10 10 10 11 11 12 12 13 6 7 4 7 16 5 14 15 8 9 7 10 17 11 18 12 19 20 21 22 13 23 13 24 25 2.069 1.2739 1.4767 1.3687 1.0241 1.5258 1.1059 1.1055 1.4158 1.4191 1.5399 1.5354 1.1016 1.4148 1.0975 1.4111 1.0967 1.1053 1.102 1.1032 1.413 1.0957 1.4159 1.0958 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 4 4 7 3 3 3 5 5 14 4 4 8 1 1 1 7 7 10 2 2 3 5 5 11 5 5 12 6 6 6 20 20 21 8 8 13 9 9 13 11 11 12 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 7 16 16 5 14 15 14 15 15 8 9 9 7 10 17 10 17 17 3 6 6 11 18 18 12 19 19 20 21 22 21 22 22 13 23 23 13 24 24 12 25 25 122.2402 119.1934 118.545 112.8664 108.9776 105.7858 110.1555 110.7802 108.0811 120.8253 120.102 119.0699 114.251 108.7807 102.4177 111.8758 107.7855 111.3654 124.1619 116.2908 119.5318 120.5741 119.6426 119.7833 120.4647 119.3639 120.1692 108.2208 110.8136 111.3214 108.9464 108.7405 108.746 120.0288 119.9133 120.0579 120.1633 119.9015 119.9344 119.6991 120.146 120.1549 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 7 7 7 16 16 16 4 4 16 16 3 3 14 14 15 15 4 4 9 9 4 4 8 8 1 1 10 10 17 17 1 1 1 7 7 7 17 17 17 5 5 18 18 5 5 19 19 8 8 23 23 9 9 24 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 4 4 4 4 4 4 7 7 7 7 5 5 5 5 5 5 8 8 8 8 9 9 9 9 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 5 14 15 5 14 15 2 6 2 6 8 9 8 9 8 9 11 18 11 18 12 19 12 19 2 3 2 3 2 3 20 21 22 20 21 22 20 21 22 13 23 13 23 13 24 13 24 12 25 12 25 11 25 11 -112.2851 124.9986 9.0041 66.0076 -56.7087 -172.7032 -0.3533 178.1577 -178.6566 -0.1456 -119.363 61.2537 2.6932 -176.69 122.2243 -57.159 -179.4328 0.4643 -0.0433 179.8539 179.4903 0.0292 0.0963 -179.3648 -170.1888 11.1854 65.66 -112.9658 -57.0975 124.2768 177.9693 58.5746 -62.5862 -54.8718 -174.2664 64.5727 65.8264 -53.5683 -174.7292 -0.0519 179.9874 -179.9489 0.0904 -0.0542 -179.7216 179.4025 -0.2649 0.0944 179.9965 -179.9449 -0.0429 -0.0417 -179.9438 179.6255 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.01709999999986 AuxInfo=1/0/N:10,13,11,12,8,9,4,6,5,7,1,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,13.1/rA:25BrO1NCC3CC3C3C3CC3C3C3HHHHHHHHHHHH/rB:;;s3;s4;s1;s2s3s6;s5;s5;s6;s8;s9;s11s12;s4;s4;s3;s6;s8;s9;s10;s10;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.949995 0.000000 2.895542 2.293987 0.000000 4.323269 2.793202 1.486217 0.000000 5.269006 3.490454 2.473324 1.510476 0.000000 1.974957 2.402660 2.468309 3.852890 4.585611 0.000000 2.840930 1.219489 1.389286 2.479968 3.291198 1.529001 0.000000 5.982383 4.845890 3.435931 2.529584 1.400691 5.621354 4.481933 0.000000 5.847347 3.303647 3.177132 2.516604 1.403257 4.709098 3.451644 2.427724 0.000000 2.887899 3.227654 3.311661 4.606913 4.895416 1.510146 2.512100 5.807171 4.766152 0.000000 7.086718 5.785338 4.630447 3.812025 2.422714 6.579804 5.512899 1.398733 2.797840 6.498013 0.000000 6.971082 4.573359 4.440411 3.802170 2.423764 5.819516 4.713693 2.799615 1.396208 5.587559 2.422004 0.000000 7.525938 5.675510 5.040816 4.309433 2.799017 6.667015 5.610500 2.424200 2.422713 6.402691 1.397936 1.399656 0.000000 4.569105 3.749143 2.115516 1.113256 2.184346 4.545918 3.319862 2.664122 3.436532 5.405389 4.052499 4.594880 4.841166 0.000000 4.823587 2.442849 2.134577 1.120438 2.167013 4.105103 2.606605 3.340010 2.731045 4.999094 4.508809 4.078191 4.804452 1.788057 0.000000 2.552788 3.202099 1.018547 2.127552 2.832233 2.672033 2.120833 3.432529 3.682973 3.296202 4.589763 4.777649 5.157193 2.432330 3.017288 0.000000 2.523177 2.601720 3.316624 4.589275 5.435911 1.117986 2.167395 6.571075 5.454513 2.181155 7.548300 6.599407 7.562436 5.277507 4.608178 3.668772 0.000000 5.925667 5.363842 3.606463 2.744235 2.164989 5.917601 4.852584 1.087980 3.416494 6.243928 2.156509 3.887580 3.407725 2.431435 3.646678 3.429539 6.880959 0.000000 5.665447 2.513845 3.140525 2.709552 2.163326 4.257032 2.983570 3.415950 1.093785 4.394273 3.891600 2.166915 3.417228 3.769055 2.577453 3.850975 4.827731 4.317060 0.000000 3.884516 3.077679 3.774405 4.860276 4.977065 2.161870 2.768751 5.996948 4.536461 1.102951 6.553934 5.252413 6.228301 5.799883 5.092775 3.973174 2.541407 6.596060 4.008608 0.000000 3.086819 4.194004 4.257748 5.625648 5.954815 2.173248 3.480878 6.797185 5.849091 1.100008 7.462774 6.610924 7.380179 6.353023 6.030710 4.118145 2.525487 7.174359 5.479744 1.771194 0.000000 3.095362 3.658718 3.169441 4.375973 4.430942 2.186143 2.803568 5.137125 4.395004 1.098859 5.729828 5.074924 5.703471 5.120382 4.978795 2.913203 3.116202 5.560042 4.272728 1.771827 1.767385 0.000000 7.791347 6.817778 5.485773 4.685567 3.408704 7.466863 6.466859 2.157871 3.886510 7.352547 1.088671 3.408866 2.158926 4.738182 5.437653 5.312703 8.474281 2.480112 4.980269 7.476864 8.264379 6.506518 0.000000 7.604420 4.915041 5.199599 4.671958 3.410580 6.244704 5.224049 3.888593 2.156525 5.873455 3.408891 1.088978 2.160749 5.549770 4.795444 5.600417 6.924287 4.976555 2.493860 5.345925 6.854666 5.455021 4.308381 0.000000 8.492220 6.650796 6.094973 5.397730 3.887321 7.602771 6.613930 3.410251 3.408278 7.201881 2.159351 2.160293 1.088307 5.909618 5.870116 6.169324 8.496114 4.305400 4.316040 6.963652 8.131058 6.464969 2.487291 2.488259 0.000000 1.2311306 0.2647726 0.2511167 -9.91443 -9.91020 -9.90682 -9.90647 -9.90543 -9.90481 -9.90052 -0.98623 -0.85477 -0.78934 -0.77817 -0.70375 -0.69285 -0.68161 -0.63513 -0.58969 -0.55477 -0.53897 -0.53251 -0.48013 -0.46302 -0.42900 -0.42430 -0.41291 -0.41149 -0.39742 -0.38180 -0.37856 -0.37250 -0.34653 -0.34246 -0.33828 -0.32852 -0.32709 -0.30980 -0.30068 -0.26072 -0.25327 -0.23973 -0.23190 -0.21990 -0.21061 -0.05806 -0.04125 -0.03855 -0.01732 0.02372 0.03894 0.05088 0.07191 0.09287 0.09897 0.10896 0.11665 0.12586 0.13173 0.13624 0.14746 0.14833 0.15316 0.15597 0.16696 0.17263 0.17648 0.18725 0.19740 0.21936 0.23237 0.24141 0.24915 0.26600 0.27503 0.27750 0.28251 0.29681 0.30737 0.31625 0.32454 0.33555 0.34470 0.35148 0.36880 0.37202 0.37820 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143 144 145 146 147 148 149 150 151 152 153 154 155 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.74868 -14.02839 -10.01190 -9.97064 -9.94039 -9.91443 -9.91020 -9.90682 -9.90647 -9.90543 -9.90481 -9.90052 -0.98623 -0.85477 -0.78934 -0.77817 -0.70375 -0.69285 -0.68161 -0.63513 -0.58969 -0.55477 -0.53897 -0.53251 -0.48013 -0.46302 -0.42900 -0.42430 -0.41291 -0.41149 -0.39742 -0.38180 -0.37856 -0.37250 -0.34653 -0.34246 -0.33828 -0.32852 -0.32709 -0.30980 -0.30068 -0.26072 -0.25327 -0.23973 -0.23190 -0.21990 -0.21061 -0.05806 -0.04125 -0.03855 -0.01732 0.02372 0.03894 0.05088 0.07191 0.09287 0.09897 0.10896 0.11665 0.12586 0.13173 0.13624 0.14746 0.14833 0.15316 0.15597 0.16696 0.17263 0.17648 0.18725 0.19740 0.21936 0.23237 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1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.21301 0.76786 1.35224 1.36579 0.95250 0.54332 0.54145 0.18313 0.02365 0.02940 0.02516 1.13243 0.85924 0.96936 0.84553 1.27616 1.05440 1.08352 0.42241 0.31642 0.27030 1.15922 0.83108 0.83053 0.69988 0.98345 1.06298 1.04934 0.18502 0.32650 0.21331 1.17428 0.81420 0.72539 0.73452 0.79137 0.90218 0.95493 0.06011 0.15372 0.26491 1.17438 0.81398 0.75917 0.34980 0.86091 0.81943 0.91873 -0.03411 0.06546 -0.21415 1.17448 0.81394 0.72421 0.81422 0.91776 0.92438 0.72749 0.22301 0.16914 0.10112 1.17449 0.81410 0.79202 0.19437 0.87493 0.80505 0.83157 0.02454 0.08745 0.07456 1.17437 0.81405 0.75276 0.53377 0.86694 0.82752 0.93523 0.11737 0.18514 0.22225 1.17436 0.81401 0.75356 0.54960 0.88134 0.82659 0.92112 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AuxInfo=1/0/N:10,13,11,12,8,9,4,6,5,7,1,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,13.1/rA:25BrO1NCC3CC3C3C3CC3C3C3HHHHHHHHHHHH/rB:;;s3;s4;s1;s2s3s6;s5;s5;s6;s8;s9;s11s12;s4;s4;s3;s6;s8;s9;s10;s10;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.223183 0.000000 3.155896 2.335466 0.000000 4.594960 2.878421 1.476655 0.000000 5.351075 3.888617 2.501884 1.525760 0.000000 2.069025 2.394158 2.514478 3.898796 4.797262 0.000000 3.044597 1.273900 1.368719 2.492052 3.519862 1.539929 0.000000 6.205218 5.243106 3.596191 2.558567 1.415799 5.995369 4.788541 0.000000 5.668757 3.917242 3.107291 2.552199 1.419111 4.863885 3.723677 2.443518 0.000000 2.946852 3.025830 3.540932 4.803731 5.358399 1.535426 2.547721 6.620712 5.009161 0.000000 7.194244 6.324237 4.788804 3.860369 2.458394 7.029433 5.904304 1.414759 2.825018 7.434721 0.000000 6.732735 5.272363 4.429007 3.852425 2.456744 6.088110 5.074061 2.822525 1.411086 6.039011 2.446203 0.000000 7.429580 6.339148 5.128597 4.367745 2.842035 7.071458 6.025003 2.449282 2.450265 7.184675 1.413018 1.415912 0.000000 4.914445 3.675210 2.113237 1.105939 2.171151 4.526909 3.226400 2.638831 3.462245 5.629586 4.050857 4.626799 4.864326 0.000000 5.163550 2.374887 2.071425 1.105491 2.178737 4.050761 2.515364 3.297643 2.848623 4.889104 4.506934 4.185703 4.864814 1.790004 0.000000 2.557533 3.230964 1.024131 2.169013 2.890278 2.653909 2.064433 3.716012 3.549240 3.689407 4.841251 4.710415 5.258612 2.514505 3.000354 0.000000 2.544552 2.657083 3.230129 4.522883 5.619562 1.101637 2.149734 6.814752 5.779580 2.191711 7.935582 7.061651 8.045222 5.021383 4.520376 3.437005 0.000000 6.339730 5.630318 3.828635 2.763531 2.178539 6.312537 5.115272 1.097506 3.439060 7.144084 2.179124 3.920028 3.442032 2.379527 3.550639 3.857005 7.032297 0.000000 5.374076 3.171832 2.968095 2.746385 2.177868 4.241606 3.165801 3.435895 1.096746 4.209596 3.921727 2.179341 3.444972 3.814389 2.765256 3.565913 5.123354 4.343161 0.000000 3.941849 2.705620 3.911384 4.968934 5.531487 2.154214 2.728359 6.886475 5.048524 1.105336 7.686744 6.089724 7.344736 5.873395 4.814126 4.311111 2.545966 7.468838 4.095636 0.000000 3.085168 3.999009 4.474602 5.814759 6.392440 2.185002 3.505156 7.608885 6.056061 1.101950 8.406133 7.026553 8.150409 6.573728 5.934530 4.478770 2.505886 8.096674 5.276827 1.796387 0.000000 3.132646 3.454951 3.506945 4.680842 4.927722 2.192355 2.852878 6.120711 4.420056 1.103214 6.773828 5.282373 6.412844 5.570621 4.912504 3.540633 3.110346 6.746563 3.696557 1.795106 1.792416 0.000000 7.977574 7.337097 5.688435 4.736236 3.448627 7.979898 6.876033 2.179073 3.920761 8.442094 1.095748 3.440712 2.179061 4.732185 5.414606 5.649644 8.871965 2.506352 5.017463 8.741029 9.387871 7.771609 0.000000 7.231397 5.673201 5.147822 4.726747 3.447908 6.464692 5.578674 3.918328 2.175696 6.156778 3.439470 1.095815 2.180393 5.594261 4.936415 5.453622 7.448659 5.015829 2.508541 6.111834 7.096824 5.338065 4.346941 0.000000 8.352085 7.359313 6.192317 5.463440 3.937737 8.045241 7.059240 3.443098 3.443152 8.047608 2.179968 2.182670 1.095703 5.939893 5.939162 6.277729 9.045352 4.347694 4.350500 8.201093 8.977692 7.206328 2.512118 2.513151 0.000000 1.0273328 0.2542334 0.2384538 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 154 154 154 154 154 MxSgAt= 25 MxSgA2= 25. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5151 NPrTT= 25719 LenC2= 4826 LenP2D= 16421. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 155 RedAO= T EigKep= 1.01D-03 NBF= 155 NBsUse= 155 1.00D-06 EigRej= -1.00D+00 NBFU= 155 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 154 154 154 154 154 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -530.683696982902 -530.552206744966 0.131490237935 -530.795418833325 -0.243212088358 -530.835982790580 -0.040563957256 -530.923552293221 -0.087569502640 -530.935341640456 -0.011789347235 -530.936589175389 -0.001247534933 -530.936794516347 -0.000205340958 -530.936801256738 -0.000006740392 -530.936802426887 -0.000001170149 -530.936802516928 -0.000000090041 -530.936802519563 -0.000000002635 -530.936802519830 -0.000000000267 -530.936802519882 -0.000000000052 -530.936802519893 -0.000000000011 -530.936802520 15 5.199472741605e+02 -2.692594413488e+03 9.108659637448e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=75080760. IVT= 92535 IEndB= 92535 NGot= 402653184 MDV= 329470555 LenX= 329470555 LenY= 329446089 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12090 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 4.94654117e-01 8.50618818e-01 -2.33095610e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 35 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.018770667 0.007575283 -0.023612500 0.006182950 -0.037616447 0.058565149 0.017065261 -0.008595072 0.014555071 -0.003076891 -0.012489540 -0.002925568 -0.003969746 -0.009287189 -0.006482277 -0.004146381 -0.011625584 0.013715351 -0.003981803 0.027400178 -0.061591738 0.001553966 0.000060102 -0.004313810 -0.006576139 -0.003381203 0.008053848 -0.003409681 0.016218170 0.006937634 0.007712115 0.005503768 -0.006309527 -0.000859249 0.002146760 0.009806962 0.007317792 0.006423539 0.004438549 -0.001015493 0.003847613 0.003442259 -0.003851482 0.010013890 -0.004721463 -0.007232379 0.000006560 -0.002505760 0.009211101 0.004327354 -0.004076193 -0.000128863 -0.001998788 -0.005965388 -0.000554734 -0.001305983 0.000211851 0.000542388 -0.003206752 0.002103700 -0.002896378 -0.000117954 -0.000875919 0.003474333 0.000056333 -0.002659302 0.003739973 0.002279735 -0.002529720 0.000005105 0.000720002 0.004651868 0.003664903 0.003045226 0.002086923 0.061591738 0.013144632 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -530.953154678567 -530.953307023908 -0.000152345342 -530.953306772607 0.000000251302 -530.953307260513 -0.000000487906 -530.953307684673 -0.000000424160 -530.953307820729 -0.000000136056 -530.953307821454 -0.000000000725 -530.953307821613 -0.000000000158 -530.953307821621 -0.000000000009 -530.953307821626 -0.000000000005 -530.953307822 10 5.193909380705e+02 -2.654882592209e+03 8.922665337421e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=75080760. IVT= 92535 IEndB= 92535 NGot= 402653184 MDV= 329470555 LenX= 329470555 LenY= 329446089 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12090 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.747849 -14.041107 -10.017333 -9.978544 -9.947018 -9.923781 -9.914048 -9.913687 -9.913093 -9.912774 -9.910887 -9.909297 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0.849382 0.883586 0.902262 0.911076 0.927118 0.950876 0.968739 0.978533 1.008730 1.030142 1.059161 1.078939 1.090175 1.106834 1.126487 1.145506 1.159985 1.175770 1.244087 1.278083 1.328228 1.442897 1.488934 1.703147 6.810159 22.299295 22.387553 22.522460 22.547718 22.557628 22.601739 22.612519 22.650904 22.671930 22.769239 31.475971 41.550462 29.117635 22.045244 15.957489 15.958923 15.957420 15.955610 15.955219 15.955821 15.955910 15.956269 15.954798 15.956605 2.436060 2.103820 1.486986 0.975906 1.520253 1.147859 1.605933 1.606766 1.495829 1.426072 1.572881 1.466658 1.138526 1.113727 1.310875 1.351308 1.200917 1.298186 1.225040 1.278863 1.201658 1.600968 1.412438 1.374837 1.453569 1.050473 1.121633 1.478874 1.366629 0.846492 0.780931 1.544976 1.145972 1.746916 2.079695 1.462168 1.497306 1.421552 2.011185 0.457600 0.342240 0.463725 1.456986 1.289954 1.285222 1.271545 1.054060 1.231229 1.154875 1.291902 1.190642 1.297485 1.145109 1.402849 1.028689 1.170752 1.330843 1.227321 1.359787 0.881936 1.273339 1.294739 1.191336 1.451582 1.398992 1.385546 1.423650 1.801254 1.405412 1.464628 1.635251 1.505534 1.917749 1.876494 1.799709 1.617740 1.710812 1.576466 1.866977 2.086745 1.698528 1.983557 2.030599 1.882166 2.086053 1.794067 2.183152 1.508590 1.392826 2.092275 1.858261 1.929354 2.503350 1.748036 2.117677 2.201326 2.169922 2.451348 2.810038 1.935633 2.280226 2.435689 2.454460 2.479176 2.485291 2.537782 2.933892 2.897700 2.922215 3.031678 2.849200 2.969727 2.992027 2.910074 2.934560 2.964222 2.733002 2.599817 2.618060 2.611774 2.700963 2.636559 2.694097 2.619454 2.711015 2.848953 2.736763 3.319127 3.178232 5.108567 3.215998 57.407765 57.407090 57.410344 57.404288 57.397828 57.390752 57.388301 57.386034 57.395882 57.381362 80.073855 105.844009 5.193909380705D+02 PT2325.100S Mon Oct 2 21:11:58 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Br O N C C C C C C C C C C H H H H H H H H H H H H 0.002483 -0.229782 -0.341316 -0.575601 0.486382 -0.589744 0.326925 -0.429386 -0.368388 -0.645680 -0.224492 -0.241056 -0.240838 0.226665 0.257420 0.311928 0.316019 0.237736 0.279169 0.252404 0.253523 0.239389 0.230163 0.232435 0.233642 0.00000 -9.92378 -9.91405 -9.91369 -9.91309 -9.91277 -9.91089 -9.90930 -0.96073 -0.85977 -0.78402 -0.76574 -0.70712 -0.69099 -0.68107 -0.64187 -0.58923 -0.55456 -0.54238 -0.53786 -0.48174 -0.46147 -0.43687 -0.42317 -0.41520 -0.40956 -0.39049 -0.38148 -0.37969 -0.36841 -0.35597 -0.34098 -0.33486 -0.32575 -0.32154 -0.31060 -0.30507 -0.26283 -0.25347 -0.23844 -0.23371 -0.22299 -0.21698 -0.07031 -0.04938 -0.04529 -0.03295 0.02887 0.03617 0.04890 0.07455 0.08826 0.09036 0.10135 0.11176 0.12136 0.12517 0.13085 0.13851 0.14332 0.14988 0.15818 0.16292 0.17183 0.17803 0.18401 0.18856 0.21229 0.22424 0.23789 0.25043 0.26092 0.26996 0.27446 0.28469 0.29054 0.29309 0.29941 0.31905 0.33240 0.33431 0.35125 0.35859 0.36513 0.37395 0.38653 0.39333 0.39541 0.39813 0.39990 0.40455 0.41441 0.42874 0.44323 0.46220 0.46414 0.46669 0.47858 0.48013 0.50189 0.51592 0.53968 0.59073 0.59780 0.60325 0.61750 0.62563 0.65241 0.67829 0.70137 0.71157 0.77499 0.78729 0.80407 0.84938 0.88359 0.90226 0.91108 0.92712 0.95088 0.96874 0.97853 1.00873 1.03014 1.05916 1.07894 1.09017 1.10683 1.12649 1.14551 1.15998 1.17577 1.24409 1.27808 1.32823 1.44290 1.48893 1.70315 6.81016 22.29929 22.38755 22.52246 22.54772 22.55763 22.60174 22.61252 22.65090 22.67193 22.76924 31.47597 41.55046 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.74785 -14.04111 -10.01733 -9.97854 -9.94702 -9.92378 -9.91405 -9.91369 -9.91309 -9.91277 -9.91089 -9.90930 -0.96073 -0.85977 -0.78402 -0.76574 -0.70712 -0.69099 -0.68107 -0.64187 -0.58923 -0.55456 -0.54238 -0.53786 -0.48174 -0.46147 -0.43687 -0.42317 -0.41520 -0.40956 -0.39049 -0.38148 -0.37969 -0.36841 -0.35597 -0.34098 -0.33486 -0.32575 -0.32154 -0.31060 -0.30507 -0.26283 -0.25347 -0.23844 -0.23371 -0.22299 -0.21698 -0.07031 -0.04938 -0.04529 -0.03295 0.02887 0.03617 0.04890 0.07455 0.08826 0.09036 0.10135 0.11176 0.12136 0.12517 0.13085 0.13851 0.14332 0.14988 0.15818 0.16292 0.17183 0.17803 0.18401 0.18856 0.21229 0.22424 0.23789 0.25043 0.26092 0.26996 0.27446 0.28469 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-0.21933 1.12485 -1.07615 1.40626 1.36334 -0.84354 -0.32224 3.07058 -0.96852 0.68742 -1.34619 -1.86120 -0.02153 0.00717 -0.09184 0.00951 -0.11331 -0.02285 0.00844 -0.04899 -0.03547 0.06212 0.02754 -0.03912 0.00560 -0.00336 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.21462 0.76967 1.34478 1.22511 1.08632 0.56492 0.44750 0.32790 0.02367 0.02451 0.02802 1.13254 0.85917 0.97366 0.86578 1.27119 1.05160 1.04846 0.44412 0.31495 0.30885 1.15918 0.83113 0.82837 0.69530 0.97113 1.06680 1.07014 0.12814 0.30834 0.27869 1.17426 0.81419 0.72736 0.71802 0.79833 0.89407 0.96487 0.05919 0.13793 0.25436 1.17441 0.81402 0.75755 0.37949 0.88243 0.81148 0.88580 -0.11764 0.07678 -0.16246 1.17460 0.81391 0.73313 0.79869 0.92656 0.83806 0.75427 0.21661 0.15150 0.11499 1.17454 0.81414 0.79227 0.22144 0.87107 0.81193 0.80221 0.05352 0.07042 0.07748 1.17440 0.81407 0.75230 0.55244 0.89027 0.82017 0.89950 0.09079 0.21956 0.22034 1.17439 0.81404 0.75255 0.55906 0.91033 0.81496 0.88670 0.17621 0.15439 0.11930 1.17424 0.81435 0.72843 0.68509 0.93705 0.90926 0.86631 0.21241 0.18164 0.12741 1.17442 0.81416 0.75626 0.51949 0.90402 0.80973 0.88880 0.14740 0.14565 0.05759 1.17442 0.81414 0.75590 0.52384 0.88552 0.81386 0.90364 0.00228 0.18746 0.16796 1.17443 0.81418 0.75619 0.53124 0.89926 0.81884 0.88263 0.11190 0.20176 0.04725 0.51355 0.25661 0.50357 0.23155 0.48478 0.20079 0.50771 0.18301 0.51597 0.25295 0.51466 0.23619 0.50343 0.23466 0.50873 0.24369 0.50786 0.25078 0.51590 0.25605 0.51583 0.25600 0.51566 0.25348 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Br O N C C C C C C C C C C H H H H H H H H H H H H -0.057038 -0.270314 -0.337216 -0.542591 0.498128 -0.522338 0.310976 -0.433848 -0.361945 -0.636198 -0.217518 -0.229015 -0.237676 0.229838 0.264878 0.314433 0.309285 0.231088 0.249153 0.261905 0.247579 0.241358 0.228050 0.228160 0.230863 0.00000 6.25495845e-01 4.85987542e-01 -1.95054827e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5899 1.2353 -0.4958 2.0735 -82.2822 -92.1565 -85.0363 -0.5429 -4.9018 8.2631 4.2095 -5.6648 1.4553 -0.5429 -4.9018 8.2631 145.5055 13.2556 101.8790 60.3695 18.9777 44.6355 65.6605 6.0447 27.8680 -4.3555 -3766.7911 -620.8705 -866.0570 92.9385 -450.7763 -30.2061 30.1966 -364.3879 21.5953 -796.1792 -846.1061 -239.8786 69.9283 -92.4182 0.0550 0 -530.9533078 3.003E-9 7.312E-6 3.1296396,-4.2116344,1.0819948,-0.4036481,-3.6443934,6.1434046 C01 [X(C10H12Br1N1O1)] 0.6254958 0.4859875 -0.1950548 @ -0.000005337 0.000006102 -0.000018287 -0.000001306 -0.000002471 -0.000000635 0.000008708 0.000001082 0.000002832 -0.000002272 -0.000001488 -0.000001678 0.000009687 -0.000003878 -0.000008840 0.000006971 -0.000012813 0.000036567 -0.000008829 0.000000027 -0.000008644 -0.000002942 0.000004534 0.000002667 -0.000002902 -0.000000536 -0.000005088 0.000004696 -0.000012955 -0.000023932 0.000003331 0.000010131 0.000003758 -0.000008782 0.000002309 0.000008502 0.000002608 0.000006324 0.000001369 0.000002956 0.000003094 0.000000198 0.000002159 0.000003624 -0.000000028 0.000002704 -0.000002635 -0.000002917 0.000002723 -0.000004841 -0.000005546 0.000003117 0.000004236 0.000000510 -0.000000388 -0.000000103 0.000003569 -0.000004260 -0.000005461 0.000002168 -0.000003594 -0.000007120 0.000000991 -0.000003828 -0.000003004 0.000004082 0.000000043 0.000007254 0.000002162 -0.000002671 0.000002657 0.000002721 -0.000002591 0.000005928 0.000003500 230.01709999999986 AuxInfo=1/0/N:10,13,11,12,8,9,4,6,5,7,1,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,13.1/rA:25BrO1NCC3CC3C3C3CC3C3C3HHHHHHHHHHHH/rB:;;s3;s4;s1;s2s3s6;s5;s5;s6;s8;s9;s11s12;s4;s4;s3;s6;s8;s9;s10;s10;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000145880 EM64L-G09RevD.01 2-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H12BrNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 230.01709999999986 0 1 AuxInfo=1/0/N:10,13,11,12,8,9,4,6,5,7,1,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,13.1/rA:25BrO1NCC3CC3C3C3CC3C3C3HHHHHHHHHHHH/rB:;;s3;s4;s1;s2s3s6;s5;s5;s6;s8;s9;s11s12;s4;s4;s3;s6;s8;s9;s10;s10;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16085.inp" -scrdir="/scratch/" chk=000145880-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000145880 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 79 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000139 0.000041 0.031998 0.013073 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.491025e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 712.2718020923 155 355 155 47 47 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.01709999999986 AuxInfo=1/0/N:10,13,11,12,8,9,4,6,5,7,1,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,13.1/rA:25BrO1NCC3CC3C3C3CC3C3C3HHHHHHHHHHHH/rB:;;s3;s4;s1;s2s3s6;s5;s5;s6;s8;s9;s11s12;s4;s4;s3;s6;s8;s9;s10;s10;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.223183 0.000000 3.155896 2.335466 0.000000 4.594960 2.878421 1.476655 0.000000 5.351074 3.888617 2.501884 1.525760 0.000000 2.069025 2.394158 2.514478 3.898795 4.797261 0.000000 3.044597 1.273900 1.368719 2.492051 3.519862 1.539929 0.000000 6.205218 5.243106 3.596191 2.558568 1.415799 5.995369 4.788540 0.000000 5.668757 3.917242 3.107291 2.552199 1.419111 4.863884 3.723677 2.443518 0.000000 2.946852 3.025830 3.540932 4.803730 5.358399 1.535426 2.547721 6.620711 5.009160 0.000000 7.194244 6.324237 4.788804 3.860369 2.458394 7.029433 5.904304 1.414759 2.825018 7.434721 0.000000 6.732734 5.272363 4.429007 3.852426 2.456745 6.088109 5.074061 2.822526 1.411086 6.039011 2.446203 0.000000 7.429580 6.339149 5.128598 4.367746 2.842036 7.071458 6.025004 2.449283 2.450265 7.184675 1.413019 1.415912 0.000000 4.914445 3.675210 2.113237 1.105940 2.171152 4.526909 3.226399 2.638831 3.462246 5.629586 4.050857 4.626800 4.864327 0.000000 5.163550 2.374887 2.071425 1.105490 2.178736 4.050762 2.515364 3.297642 2.848622 4.889104 4.506934 4.185703 4.864814 1.790004 0.000000 2.557532 3.230964 1.024131 2.169013 2.890278 2.653908 2.064433 3.716012 3.549240 3.689407 4.841252 4.710415 5.258613 2.514506 3.000354 0.000000 2.544552 2.657083 3.230129 4.522882 5.619561 1.101637 2.149734 6.814752 5.779580 2.191711 7.935582 7.061651 8.045223 5.021383 4.520376 3.437004 0.000000 6.339730 5.630318 3.828635 2.763531 2.178539 6.312537 5.115271 1.097506 3.439059 7.144083 2.179124 3.920028 3.442033 2.379528 3.550639 3.857006 7.032297 0.000000 5.374076 3.171832 2.968096 2.746386 2.177868 4.241607 3.165802 3.435895 1.096746 4.209596 3.921727 2.179341 3.444972 3.814390 2.765256 3.565914 5.123354 4.343161 0.000000 3.941849 2.705620 3.911384 4.968934 5.531487 2.154214 2.728359 6.886475 5.048524 1.105336 7.686744 6.089724 7.344736 5.873395 4.814126 4.311111 2.545966 7.468837 4.095636 0.000000 3.085169 3.999009 4.474603 5.814759 6.392440 2.185002 3.505157 7.608885 6.056062 1.101950 8.406134 7.026553 8.150410 6.573728 5.934530 4.478770 2.505886 8.096675 5.276827 1.796387 0.000000 3.132646 3.454951 3.506945 4.680841 4.927721 2.192354 2.852879 6.120711 4.420055 1.103214 6.773828 5.282373 6.412844 5.570621 4.912503 3.540633 3.110346 6.746563 3.696557 1.795106 1.792416 0.000000 7.977574 7.337097 5.688435 4.736237 3.448628 7.979898 6.876033 2.179073 3.920761 8.442094 1.095748 3.440712 2.179061 4.732186 5.414605 5.649645 8.871965 2.506352 5.017463 8.741029 9.387871 7.771609 0.000000 7.231396 5.673200 5.147822 4.726747 3.447909 6.464692 5.578674 3.918329 2.175696 6.156777 3.439470 1.095815 2.180393 5.594261 4.936414 5.453623 7.448659 5.015829 2.508540 6.111833 7.096824 5.338064 4.346941 0.000000 8.352084 7.359312 6.192317 5.463440 3.937737 8.045240 7.059240 3.443098 3.443152 8.047608 2.179967 2.182669 1.095702 5.939893 5.939161 6.277729 9.045352 4.347694 4.350500 8.201093 8.977692 7.206327 2.512117 2.513151 0.000000 C10H12BrNO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.01709999999986 AuxInfo=1/0/N:10,13,11,12,8,9,4,6,5,7,1,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,13.1/rA:25BrO1NCC3CC3C3C3CC3C3C3HHHHHHHHHHHH/rB:;;s3;s4;s1;s2s3s6;s5;s5;s6;s8;s9;s11s12;s4;s4;s3;s6;s8;s9;s10;s10;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.0273328 0.2542334 0.2384538 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5151 NPrTT= 25719 LenC2= 4826 LenP2D= 16421. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 155 RedAO= T EigKep= 1.01D-03 NBF= 155 NBsUse= 155 1.00D-06 EigRej= -1.00D+00 NBFU= 155 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 154 154 154 154 154 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -530.702489776357 -530.334622565668 0.367867210689 -530.766463681269 -0.431841115601 -530.945773452046 -0.179309770776 -530.950574497413 -0.004801045367 -530.953003855287 -0.002429357874 -530.953119613518 -0.000115758231 -530.953232911748 -0.000113298231 -530.953265973771 -0.000033062023 -530.953271433736 -0.000005459965 -530.953271900672 -0.000000466936 -530.953271951134 -0.000000050461 -530.953271954402 -0.000000003268 -530.953271955105 -0.000000000703 -530.953271955168 -0.000000000063 -530.953271955177 -0.000000000009 -530.953271955 16 5.193911959300e+02 -2.654882975622e+03 8.922667056442e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=75081016. IVT= 92791 IEndB= 92791 NGot= 402653184 MDV= 329470299 LenX= 329470299 LenY= 329445833 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12090 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652775 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=74995765. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12090 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 76 vectors produced by pass 0 Test12= 6.51D-15 1.28D-09 XBig12= 2.60D+02 6.11D+00. AX will form 76 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 6.51D-15 1.28D-09 XBig12= 1.14D+02 2.03D+00. 75 vectors produced by pass 2 Test12= 6.51D-15 1.28D-09 XBig12= 3.79D-01 7.72D-02. 75 vectors produced by pass 3 Test12= 6.51D-15 1.28D-09 XBig12= 9.85D-05 9.98D-04. 48 vectors produced by pass 4 Test12= 6.51D-15 1.28D-09 XBig12= 8.49D-09 1.25D-05. 4 vectors produced by pass 5 Test12= 6.51D-15 1.28D-09 XBig12= 1.02D-12 1.08D-07. 3 vectors produced by pass 6 Test12= 6.51D-15 1.28D-09 XBig12= 3.41D-16 1.60D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 356 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 152.742 13.003 131.311 -6.494 10.704 106.377 227.605 29.901 285.692 -19.556 22.245 191.073 (Enter /mnt/data/applications/G09/g09/l716.exe) PT996.300S Mon Oct 2 21:16:15 2017 -18.74784 -14.04110 -10.01732 -9.97854 -9.94702 -9.92378 -9.91405 -9.91368 -9.91309 -9.91277 -9.91088 -9.90930 -0.96073 -0.85976 -0.78401 -0.76573 -0.70712 -0.69099 -0.68108 -0.64187 -0.58923 -0.55456 -0.54238 -0.53785 -0.48173 -0.46146 -0.43686 -0.42317 -0.41520 -0.40956 -0.39049 -0.38149 -0.37969 -0.36840 -0.35597 -0.34098 -0.33486 -0.32574 -0.32154 -0.31060 -0.30507 -0.26282 -0.25347 -0.23844 -0.23372 -0.22298 -0.21698 -0.07030 -0.04939 -0.04529 -0.03295 0.02884 0.03608 0.04890 0.07454 0.08827 0.09037 0.10134 0.11175 0.12136 0.12517 0.13085 0.13852 0.14332 0.14989 0.15818 0.16291 0.17184 0.17803 0.18401 0.18855 0.21229 0.22424 0.23790 0.25043 0.26092 0.26996 0.27446 0.28470 0.29054 0.29309 0.29940 0.31904 0.33238 0.33432 0.35125 0.35858 0.36515 0.37394 0.38655 0.39336 0.39548 0.39816 0.39989 0.40459 0.41442 0.42873 0.44326 0.46220 0.46416 0.46669 0.47859 0.48014 0.50189 0.51593 0.53970 0.59075 0.59780 0.60326 0.61751 0.62564 0.65244 0.67832 0.70139 0.71157 0.77501 0.78726 0.80407 0.84937 0.88358 0.90226 0.91107 0.92712 0.95087 0.96873 0.97853 1.00873 1.03016 1.05916 1.07894 1.09018 1.10682 1.12649 1.14551 1.15998 1.17577 1.24409 1.27809 1.32823 1.44290 1.48893 1.70317 6.81019 22.29930 22.38756 22.52246 22.54772 22.55763 22.60174 22.61252 22.65090 22.67193 22.76924 31.47598 41.55048 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Br O N C C C C C C C C C C H H H H H H H H H H H H -0.057033 -0.270400 -0.337250 -0.542484 0.498070 -0.522401 0.311175 -0.433878 -0.361878 -0.636250 -0.217509 -0.229017 -0.237699 0.229826 0.264868 0.314416 0.309280 0.231065 0.249153 0.261907 0.247590 0.241372 0.228060 0.228151 0.230866 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Br O N C C C C C C C C C C -0.057033 -0.270400 -0.022835 -0.047790 0.498070 -0.213121 0.311175 -0.202813 -0.112725 0.114619 0.010551 -0.000866 -0.006833 0.00000 -5.28565358e-01 -5.49861767e-01 2.89752398e-01 1.52741545e+02 1.30029726e+01 1.31310563e+02 -6.49360783e+00 1.07035580e+01 1.06377394e+02 -20.6597 -10.7761 -6.7971 0.0002 0.0005 0.0006 3.6905 24.9211 36.3261 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -15.1063 24.8365 36.0343 39.0671 127.0286 166.1932 222.1165 242.5577 264.4610 292.3483 296.9332 317.2944 379.5047 403.4764 472.5121 559.3291 600.9240 608.1171 617.3027 670.3065 704.0871 707.4808 757.5034 806.4629 842.2973 856.4620 921.5036 961.6391 979.1340 990.2451 996.2438 1001.7188 1025.5534 1035.1953 1063.9914 1086.5223 1099.1297 1173.2451 1189.2526 1190.4593 1214.4617 1233.2074 1256.4426 1283.1087 1327.3763 1353.7381 1384.5126 1385.7797 1441.6447 1462.3757 1465.0370 1471.6078 1484.5647 1503.5240 1595.3075 1597.2738 1614.4389 2996.0804 3001.2199 3061.1758 3083.6000 3097.8872 3116.2281 3116.4846 3123.8862 3135.8021 3147.2709 3164.4110 3505.3114 4.5298 4.6090 5.1739 5.3519 6.3825 4.0417 5.9122 1.3214 2.2418 3.2376 4.3286 4.2886 3.1174 2.8069 3.5198 4.6556 3.3704 3.6647 5.7549 1.2219 3.3642 2.1120 1.9374 3.6578 2.9158 1.2466 1.4120 1.8403 1.3937 5.9316 1.4152 1.7249 2.2621 2.2991 2.0753 1.7119 2.3778 1.0542 1.1225 1.2327 2.5977 1.3417 1.7949 1.3763 1.2809 1.3587 1.4414 3.3027 2.1557 1.0511 1.1408 1.0572 2.1106 1.9208 6.4347 7.7132 5.9906 1.0352 1.0597 1.1029 1.0894 1.0966 1.1002 1.0877 1.0864 1.0913 1.0961 1.1015 1.0780 0.0006 0.0017 0.0040 0.0048 0.0607 0.0658 0.1719 0.0458 0.0924 0.1630 0.2249 0.2544 0.2645 0.2692 0.4630 0.8581 0.7171 0.7985 1.2921 0.3235 0.9826 0.6228 0.6550 1.4016 1.2188 0.5388 0.7064 1.0027 0.7872 3.4269 0.8276 1.0198 1.4018 1.4516 1.3843 1.1907 1.6925 0.8550 0.9353 1.0293 2.2573 1.2022 1.6695 1.3351 1.3297 1.4671 1.6279 3.7369 2.6397 1.3244 1.4427 1.3490 2.7407 2.5582 9.6487 11.5943 9.1995 5.4748 5.6236 6.0891 6.1034 6.2006 6.2950 6.2243 6.2465 6.3228 6.3972 6.4988 7.8039 0.0945 0.8896 9.2612 0.0423 3.0821 2.4267 6.3773 1.1874 3.9439 2.7030 2.7427 7.1259 17.2630 0.3391 14.2428 5.8119 0.5118 83.5064 0.9117 109.7414 14.3130 49.5513 41.4941 5.9735 6.9796 0.0581 3.5408 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